N-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

C12H13F3N4O4S — CID 57401697

IUPACN-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCCNc1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C12H13F3N4O4S/c1-3-16-9-4-6-8(5-7(9)12(13,14)15)17-11(21)19(10(6)20)18-24(2,22)23/h4-5,16,18H,3H2,1-2H3,(H,17,21)
InChIKeyFDJDWVSCQXYPHL-UHFFFAOYSA-N
MW366.32 g/mol
LogP0.64
Rot. Bonds4

About N-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide

N-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (PubChem CID 57401697) has the molecular formula C12H13F3N4O4S and a molecular weight of 366.32 g/mol. Its IUPAC name is N-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
PubChem CID57401697
Molecular FormulaC12H13F3N4O4S
Molecular Weight366.32 g/mol
Exact Mass366.06
IUPAC NameN-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
SMILESCCNc1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F
InChIInChI=1S/C12H13F3N4O4S/c1-3-16-9-4-6-8(5-7(9)12(13,14)15)17-11(21)19(10(6)20)18-24(2,22)23/h4-5,16,18H,3H2,1-2H3,(H,17,21)
InChIKeyFDJDWVSCQXYPHL-UHFFFAOYSA-N
XLogP0.64
TPSA113.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The IUPAC name of N-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide (CID 57401697) is N-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The canonical SMILES for N-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is CCNc1cc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2cc1C(F)(F)F.
What is the InChIKey of N-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
The InChIKey is FDJDWVSCQXYPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4O4S/c1-3-16-9-4-6-8(5-7(9)12(13,14)15)17-11(21)19(10(6)20)18-24(2,22)23/h4-5,16,18H,3H2,1-2H3,(H,17,21).
What are the key properties of N-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide?
N-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide has a molecular weight of 366.32 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(ethylamino)-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide is sourced from PubChem (CID 57401697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).